Materials Data on HoMgS3 by Materials Project

doi:10.17188/1730819

Title: Materials Data on HoMgS3 by Materials Project

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Abstract

MgHoS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six S+1.67- atoms to form MgS6 octahedra that share corners with eight equivalent HoS4 tetrahedra and edges with three equivalent MgS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.54–2.81 Å. Ho3+ is bonded to four S+1.67- atoms to form HoS4 tetrahedra that share corners with eight equivalent MgS6 octahedra and an edgeedge with one HoS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–74°. There are a spread of Ho–S bond distances ranging from 2.58–2.60 Å. There are two inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Ho3+ atom. In the second S+1.67- site, S+1.67- is bonded to two equivalent Mg2+ and two equivalent Ho3+ atoms to form edge-sharing SHo2Mg2 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1232139

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; HoMgS3; Ho-Mg-S

OSTI Identifier:: 1730819

DOI:: https://doi.org/10.17188/1730819

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                    The Materials Project. Materials Data on HoMgS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1730819.

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                    The Materials Project. Materials Data on HoMgS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1730819

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                    The Materials Project. 2020.  
"Materials Data on HoMgS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1730819.  https://www.osti.gov/servlets/purl/1730819. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1730819,

  title        = {Materials Data on HoMgS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgHoS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six S+1.67- atoms to form MgS6 octahedra that share corners with eight equivalent HoS4 tetrahedra and edges with three equivalent MgS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.54–2.81 Å. Ho3+ is bonded to four S+1.67- atoms to form HoS4 tetrahedra that share corners with eight equivalent MgS6 octahedra and an edgeedge with one HoS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–74°. There are a spread of Ho–S bond distances ranging from 2.58–2.60 Å. There are two inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Ho3+ atom. In the second S+1.67- site, S+1.67- is bonded to two equivalent Mg2+ and two equivalent Ho3+ atoms to form edge-sharing SHo2Mg2 tetrahedra.},

  doi          = {10.17188/1730819},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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